12-bromododecyl 2-[dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate

C22H39BrF2O6S2 — CID 87123965

IUPAC12-bromododecyl 2-[dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate
SMILESCS(C)(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCCCCCCCBr)C1CCCCC1=O
InChIInChI=1S/C22H39BrF2O6S2/c1-32(2,20-16-12-11-15-19(20)26)31-33(28,29)22(24,25)21(27)30-18-14-10-8-6-4-3-5-7-9-13-17-23/h20H,3-18H2,1-2H3
InChIKeyRUZKWNCIZFNVKY-UHFFFAOYSA-N
MW581.58 g/mol
LogP6.26
Rot. Bonds17

About 12-bromododecyl 2-[dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate

12-bromododecyl 2-[dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate (PubChem CID 87123965) has the molecular formula C22H39BrF2O6S2 and a molecular weight of 581.58 g/mol. Its IUPAC name is 12-bromododecyl 2-[dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate.

Molecular Properties

Compound Name12-bromododecyl 2-[dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate
PubChem CID87123965
Molecular FormulaC22H39BrF2O6S2
Molecular Weight581.58 g/mol
Exact Mass580.13
IUPAC Name12-bromododecyl 2-[dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate
SMILESCS(C)(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCCCCCCCBr)C1CCCCC1=O
InChIInChI=1S/C22H39BrF2O6S2/c1-32(2,20-16-12-11-15-19(20)26)31-33(28,29)22(24,25)21(27)30-18-14-10-8-6-4-3-5-7-9-13-17-23/h20H,3-18H2,1-2H3
InChIKeyRUZKWNCIZFNVKY-UHFFFAOYSA-N
XLogP6.26
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.58
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-bromododecyl 2-[dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate?
The IUPAC name of 12-bromododecyl 2-[dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate (CID 87123965) is 12-bromododecyl 2-[dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate.
What is the SMILES notation for 12-bromododecyl 2-[dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate?
The canonical SMILES for 12-bromododecyl 2-[dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate is CS(C)(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCCCCCCCBr)C1CCCCC1=O.
What is the InChIKey of 12-bromododecyl 2-[dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate?
The InChIKey is RUZKWNCIZFNVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39BrF2O6S2/c1-32(2,20-16-12-11-15-19(20)26)31-33(28,29)22(24,25)21(27)30-18-14-10-8-6-4-3-5-7-9-13-17-23/h20H,3-18H2,1-2H3.
What are the key properties of 12-bromododecyl 2-[dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate?
12-bromododecyl 2-[dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate has a molecular weight of 581.58 g/mol, XLogP of 6.26, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromododecyl 2-[dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate is sourced from PubChem (CID 87123965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).